[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1
jiachenchem at gmail.com
Tue Mar 18 03:07:24 CET 2014
I am working on molecule with localized d electrons and two different spin
states, especially correlation due to Hund's coupling J at this moment. I
tried the DFT+U+J method (PRB 84, 115108, 2011) implemented in Quantum
Espresso, and found out the J dependence is quite different from the
rotational invariant DFT+U (PRB 52 R5467, 1995).
I am surprised by the results, because rotational invariant DFT+U has full
coulomb interaction parametrized by Slater integrals, Hund's coupling J
show up in anisotropic and spin polarized interactions. As a model, it
covers both Hund's first and second rule. Theoretically, I don't know
what's missing in this method.
Apparently, developers of DFT+U+J know how to go beyond rotational
invariant DFT+U. I read the paper, but still don't understand the idea
behind it. I would like to ask two questions:
1. What is not right in rotational invariant DFT+U, as a Hartree-Fock level
theory regarding J?
2. How DFT+U+J improves rotational invariant DFT+U, just in general?
Appreciate your help!
Postdoc, Columbia University
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